N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride

C21H35ClN2O2 — CID 52995037

IUPACN-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride
SMILESCC(C)CCC(CCNC1CCN(C)CC1)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C21H34N2O2.ClH/c1-16(2)4-5-17(8-11-22-19-9-12-23(3)13-10-19)18-6-7-20-21(14-18)25-15-24-20;/h6-7,14,16-17,19,22H,4-5,8-13,15H2,1-3H3;1H
InChIKeyZRVCNRBUAIGOBV-UHFFFAOYSA-N
MW382.98 g/mol
LogP4.43
Rot. Bonds8

About N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride

N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride (PubChem CID 52995037) has the molecular formula C21H35ClN2O2 and a molecular weight of 382.98 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride
PubChem CID52995037
Molecular FormulaC21H35ClN2O2
Molecular Weight382.98 g/mol
Exact Mass382.24
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride
SMILESCC(C)CCC(CCNC1CCN(C)CC1)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C21H34N2O2.ClH/c1-16(2)4-5-17(8-11-22-19-9-12-23(3)13-10-19)18-6-7-20-21(14-18)25-15-24-20;/h6-7,14,16-17,19,22H,4-5,8-13,15H2,1-3H3;1H
InChIKeyZRVCNRBUAIGOBV-UHFFFAOYSA-N
XLogP4.43
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.98
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine
CID 4891899
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1-methylpiperidin-4-yl)ethanamine
CID 43689421
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
CID 63275991
[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-(oxolan-2-ylmethyl)azanium chloride
CID 44666607
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethylpiperidin-4-amine
CID 43689424
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol
CID 60908868
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 60868181
1-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)propyl]piperidin-4-amine
CID 166397220
6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol
CID 55012876
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylpiperidin-4-amine
CID 65431601
1-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]piperidin-1-yl]ethanone
CID 43434024

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride (CID 52995037) is N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride is CC(C)CCC(CCNC1CCN(C)CC1)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride?
The InChIKey is ZRVCNRBUAIGOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2.ClH/c1-16(2)4-5-17(8-11-22-19-9-12-23(3)13-10-19)18-6-7-20-21(14-18)25-15-24-20;/h6-7,14,16-17,19,22H,4-5,8-13,15H2,1-3H3;1H.
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride?
N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride has a molecular weight of 382.98 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-6-methylheptyl]-1-methylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 52995037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).